Nonadiabatic Coupling Dictates the Site-Specific Excited-State Decay Pathways of Fluorophenols.

ABSTRACT: In this paper, a combined photophysical and electronic structure theory study demonstrating a remarkable site-specific fluorine substitution effect on the excited-state dynamics of monofluorophenols has been presented. The S₁ ← S₀ electronic origin band of phenol is shifted to a longer wavelength for para substitution, but to shorter wavelengths for ortho and meta substitutions. The observed sequence of excitation wavelengths of 2-fluorophenol (2FP) < 3-fluorophenol (3FP) < phenol < 4-fluorophenol (4FP) is consistent with the transition energies predicted by TDDFT/CAMB3LYP/6-311++G(d,p) and CASSCF(8,8)/Dunning cc-pVDZ theoretical methods. The most notable contrast of excited-state dynamics is revealed in the different features of the fluorescence

SUBMITTER: Sadhukhan J 

PROVIDER: S-EPMC11866181 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature